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Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis.
Struble TJ, Alvarez JC, Brown SP, Chytil M, Cisar J, DesJarlais RL, Engkvist O, Frank SA, Greve DR, Griffin DJ, Hou X, Johannes JW, Kreatsoulas C, Lahue B, Mathea M, Mogk G, Nicolaou CA, Palmer AD, Price DJ, Robinson RI, Salentin S, Xing L, Jaakkola T, Green WH, Barzilay R, Coley CW, Jensen KF. Struble TJ, et al. Among authors: mathea m. J Med Chem. 2020 Aug 27;63(16):8667-8682. doi: 10.1021/acs.jmedchem.9b02120. Epub 2020 Apr 14. J Med Chem. 2020. PMID: 32243158 Free PMC article.
Analyzing Learned Molecular Representations for Property Prediction.
Yang K, Swanson K, Jin W, Coley C, Eiden P, Gao H, Guzman-Perez A, Hopper T, Kelley B, Mathea M, Palmer A, Settels V, Jaakkola T, Jensen K, Barzilay R. Yang K, et al. Among authors: mathea m. J Chem Inf Model. 2019 Aug 26;59(8):3370-3388. doi: 10.1021/acs.jcim.9b00237. Epub 2019 Aug 13. J Chem Inf Model. 2019. PMID: 31361484 Free PMC article.
Correction to Analyzing Learned Molecular Representations for Property Prediction.
Yang K, Swanson K, Jin W, Coley C, Eiden P, Gao H, Guzman-Perez A, Hopper T, Kelley B, Mathea M, Palmer A, Settels V, Jaakkola T, Jensen K, Barzilay R. Yang K, et al. Among authors: mathea m. J Chem Inf Model. 2019 Dec 23;59(12):5304-5305. doi: 10.1021/acs.jcim.9b01076. Epub 2019 Dec 9. J Chem Inf Model. 2019. PMID: 31814400 Free PMC article. No abstract available.
Key read across framework components and biology based improvements.
Ball N, Madden J, Paini A, Mathea M, Palmer AD, Sperber S, Hartung T, van Ravenzwaay B. Ball N, et al. Among authors: mathea m. Mutat Res Genet Toxicol Environ Mutagen. 2020 May;853:503172. doi: 10.1016/j.mrgentox.2020.503172. Epub 2020 Mar 16. Mutat Res Genet Toxicol Environ Mutagen. 2020. PMID: 32522348 Review.
11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.
Fechner U, de Graaf C, Torda AE, Güssregen S, Evers A, Matter H, Hessler G, Richmond NJ, Schmidtke P, Segler MHS, Waller MP, Pleik S, Shea JE, Levine Z, Mullen R, van den Broek K, Epple M, Kuhn H, Truszkowski A, Zielesny A, Fraaije JH, Gracia RS, Kast SM, Bulusu KC, Bender A, Yosipof A, Nahum O, Senderowitz H, Krotzky T, Schulz R, Wolber G, Bietz S, Rarey M, Zimmermann MO, Lange A, Ruff M, Heidrich J, Onlia I, Exner TE, Boeckler FM, Bermudez M, Firaha DS, Hollóczki O, Kirchner B, Tautermann CS, Volkamer A, Eid S, Turk S, Rippmann F, Fulle S, Saleh N, Saladino G, Gervasio FL, Haensele E, Banting L, Whitley DC, Oliveira Santos JS, Bureau R, Clark T, Sandmann A, Lanig H, Kibies P, Heil J, Hoffgaard F, Frach R, Engel J, Smith S, Basu D, Rauh D, Kohlbacher O, Boeckler FM, Essex JW, Bodnarchuk MS, Ross GA, Finkelmann AR, Göller AH, Schneider G, Husch T, Schütter C, Balducci A, Korth M, Ntie-Kang F, Günther S, Sippl W, Mbaze LM, Ntie-Kang F, Simoben CV, Lifongo LL, Ntie-Kang F, Judson P, Barilla J, Lokajíček MV, Pisaková H, Simr P, Kireeva N, Petrov A, Ostroumov D, Solovev VP, Pervov VS, Friedrich NO, Sommer K, Rarey M, Kirchmair J, Proschak E, Weber J, Moser D, Kalinowski L, Achenbach J… See abstract for full author list ➔ Fechner U, et al. Among authors: mathea m. J Cheminform. 2016 Apr 26;8(Suppl 1):18. doi: 10.1186/s13321-016-0119-5. J Cheminform. 2016. PMID: 29270804 Free PMC article. No abstract available.
15 results